3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 0 0 0 0 0 0999 V2000
4.7722 0.0654 0.6793 P 0 0 0 0 0 0 0 0 0 0 0 0
5.9627 0.5652 -0.2869 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7684 -1.5384 0.5119 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0034 -0.1562 0.1726 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8564 0.5369 2.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5343 0.0163 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7349 0.5506 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7893 0.4716 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9865 0.1208 0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0570 -0.0904 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2656 0.6101 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3126 0.3924 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6099 -0.1305 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8665 0.3731 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3774 1.9187 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7768 -2.1467 -0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2137 0.2781 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4982 2.1303 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7707 -3.6510 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3832 -0.3161 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4996 -1.0796 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5796 0.3653 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7900 0.1817 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6943 1.6454 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7359 0.1431 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8334 1.5675 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9459 0.5008 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0155 -0.9727 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0241 -1.1864 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1030 0.2207 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2675 1.7060 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2949 0.2946 -1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2645 0.0805 -1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3323 1.4894 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6090 -1.2279 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6539 0.1516 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8986 1.4683 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8701 0.0471 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7241 2.1506 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5314 2.5690 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8914 -1.8430 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6711 -1.8347 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2722 1.3719 -0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2448 -0.0501 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3436 1.4719 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1650 1.8841 -2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8444 3.1675 -1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6443 -3.9780 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8851 -3.9725 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7778 -4.1539 -1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3337 -1.4100 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3607 -0.0074 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3336 -0.0014 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 5 2 0 0 0 0
1 11 1 0 0 0 0
2 15 1 0 0 0 0
3 16 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-diethoxyphosphoryl-9-ethoxynonane
4.2 InChl
InChI=1S/C15H33O4P/c1-4-17-14-12-10-8-7-9-11-13-15-20(16,18-5-2)19-6-3/h4-15H2,1-3H3
4.3 InChlKey
BBSXVAKXJRIZTA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOCCCCCCCCCP(=O)(OCC)OCC
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
